MMsINC Database Search


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MMsINC code: MMs03387546

Type: Neutral
Formula: C₁₂H₁₄N₂O

SMILES:

O=C(N1CCN=C1C)Cc1ccccc1

InChI:

InChI=1/C12H14N2O/c1-10-13-7-8-14(10)12(15)9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50 kcal/mol

Physical Properties
Molecular Weight: 202.257 g/mol	logS: -2.12477	SlogP: 1.48967	Reactive groups: 0

Topological Properties
Globularity: 0.112368	Sterimol/B1: 2.00482	Sterimol/B2: 3.45603	Sterimol/B3: 3.90705
Sterimol/B4: 5.86983	Sterimol/L: 12.9914

Surface and Volume Properties
Accessible surface: 426.956	Positive charged surface: 292.166	Negative charged surface: 134.789	Volume: 207.375
Hydrophobic surface: 381.916	Hydrophilic surface: 45.04

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.